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1-Carboxyethyl-CoA

CAT: 0013-GTR19253738-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19253738-01Size:50 mg
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Description
1-Carboxyethyl-CoA (1-Carboxyethyl-coenzyme A) is a derivative of coenzyme A.
CAS Number
198691-16-6
Smiles
O[C@H]1[C@H] (N2C=3C (N=C2) =C (N) N=CN3) O[C@H] (COP (OP (OCC ([C@H] (C (NCCC (NCCSC (C (O) =O) C) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C24H40N7O18P3S
Molecular Weight
839.60
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1-Carboxyethyl-CoA
CAS Number198691-16-6
PubChem CID102328549
IUPAC Name2-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]propanoic acid
Molecular FormulaC24H40N7O18P3S
Molecular Weight839.6
XLogP-5.4
Topological Polar Surface Area409
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count21
Heavy Atom Count53
Formal Charge0
Complexity1430
SMILES
CC(C(=O)O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C24H40N7O18P3S/c1-12(23(36)37)53-7-6-26-14(32)4-5-27-21(35)18(34)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(33)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,33-34H,4-9H2,1-3H3,(H,26,32)(H,27,35)(H,36,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18?,22-/m1/s1
InChIKey
ULCSPOREAVNZTJ-RVTPZZGCSA-N
Chemical Structure
2D Structure
2D structure of 1-Carboxyethyl-CoA
CAS: 198691-16-6
CID: 102328549
Formula: C24H40N7O18P3S
MW: 839.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight839.6
XLogP3-5.4
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count21
Exact Mass839.13633962
Monoisotopic Mass839.13633962
Topological Polar Surface Area409 Ų
Heavy Atom Count53
Formal Charge0
Complexity1430
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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